#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:24:40 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175879 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7118241
loop_
_publ_author_name
'Li, Xingjun'
'Chen, Xueyuan'
'Jiang, Feilong'
'Chen, Lian'
'Lu, Shan'
'Chen, Qihui'
'Wu, Mingyan'
'Yuan, Daqiang'
'Hong, Maochun'
_publ_section_title
;
 The dynamic response of a flexible indium based metal-organic framework
 to gas sorption.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2277
_journal_page_last               2280
_journal_paper_doi               10.1039/c5cc09461e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H24 In N2 O8'
_chemical_formula_sum            'C40 H24 In N2 O8'
_chemical_formula_weight         775.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-20 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.798(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.286(4)
_cell_length_b                   20.9422(3)
_cell_length_c                   27.5862(15)
_cell_measurement_reflns_used    16845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      3.7200
_cell_volume                     14037(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42886
_diffrn_reflns_theta_full        73.53
_diffrn_reflns_theta_max         73.53
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_T_max  0.7583
_exptl_absorpt_correction_T_min  0.3871
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.175
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         13842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                9682
_reflns_number_total             13842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09461e2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7118241--7118242.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7118241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.231747(11) -0.623542(10) 0.095545(8) 0.06314(12) Uani 1 1 d .
O1 O 0.25165(12) -0.58017(11) 0.03399(10) 0.0693(7) Uani 1 1 d .
O2 O 0.19751(12) -0.52741(11) 0.05490(10) 0.0680(7) Uani 1 1 d .
O3 O 0.18515(16) -0.41723(16) -0.35567(12) 0.0905(9) Uani 1 1 d .
O4 O 0.22453(16) -0.32437(14) -0.34003(12) 0.0896(9) Uani 1 1 d .
O5 O -0.20285(12) 0.06612(12) -0.33231(10) 0.0715(7) Uani 1 1 d .
O6 O -0.18033(12) 0.15928(12) -0.35060(10) 0.0727(7) Uani 1 1 d .
O7 O 0.22066(13) 0.28506(11) 0.05046(10) 0.0739(7) Uani 1 1 d .
O8 O 0.14646(12) 0.33930(12) 0.02979(11) 0.0718(7) Uani 1 1 d .
N1 N 0.1988(2) -0.33441(16) -0.12471(15) 0.1028(16) Uani 1 1 d .
N2 N 0.04104(14) 0.08671(14) -0.12049(13) 0.0738(9) Uani 1 1 d .
C1 C 0.22233(17) -0.53099(16) 0.02796(14) 0.0629(9) Uani 1 1 d .
C2 C 0.21651(18) -0.47980(16) -0.01179(13) 0.0664(9) Uani 1 1 d .
C3 C 0.24477(19) -0.48255(17) -0.04087(14) 0.0695(10) Uani 1 1 d .
H3 H 0.2688 -0.5174 -0.0345 0.083 Uiso 1 1 calc R
C4 C 0.2384(2) -0.43566(18) -0.07851(17) 0.0813(12) Uani 1 1 d .
H4 H 0.2571 -0.4388 -0.0988 0.098 Uiso 1 1 calc R
C5 C 0.2042(3) -0.38316(17) -0.08713(17) 0.0841(14) Uani 1 1 d .
C6 C 0.1771(2) -0.37955(16) -0.05800(18) 0.0828(13) Uani 1 1 d .
H6 H 0.1540 -0.3440 -0.0636 0.099 Uiso 1 1 calc R
C7 C 0.1831(2) -0.42814(17) -0.01971(15) 0.0730(11) Uani 1 1 d .
H7 H 0.1643 -0.4252 0.0005 0.088 Uiso 1 1 calc R
C8 C 0.2000(2) -0.34613(19) -0.17474(17) 0.0879(14) Uani 1 1 d .
C9 C 0.1794(2) -0.40165(18) -0.20577(17) 0.0798(12) Uani 1 1 d .
H9 H 0.1657 -0.4349 -0.1929 0.096 Uiso 1 1 calc R
C10 C 0.1791(2) -0.4081(2) -0.25610(17) 0.0854(13) Uani 1 1 d .
H10 H 0.1644 -0.4457 -0.2781 0.102 Uiso 1 1 calc R
C11 C 0.1996(2) -0.3611(2) -0.27431(17) 0.0798(12) Uani 1 1 d .
C12 C 0.2025(2) -0.3682(2) -0.32652(16) 0.0771(11) Uani 1 1 d .
C13 C 0.2214(3) -0.30598(19) -0.24237(18) 0.0913(15) Uani 1 1 d .
H13 H 0.2367 -0.2737 -0.2545 0.110 Uiso 1 1 calc R
C14 C 0.2208(3) -0.2983(2) -0.19323(19) 0.0994(17) Uani 1 1 d .
H14 H 0.2347 -0.2601 -0.1719 0.119 Uiso 1 1 calc R
C15 C 0.1781(3) -0.27372(18) -0.12147(18) 0.0925(16) Uani 1 1 d .
C16 C 0.1284(3) -0.25318(19) -0.16468(19) 0.0980(17) Uani 1 1 d .
H16 H 0.1079 -0.2804 -0.1963 0.118 Uiso 1 1 calc R
C17 C 0.1068(3) -0.1941(2) -0.16395(19) 0.0956(16) Uani 1 1 d .
H17 H 0.0724 -0.1807 -0.1948 0.115 Uiso 1 1 calc R
C18 C 0.1367(2) -0.15461(18) -0.11700(16) 0.0842(13) Uani 1 1 d .
C19 C 0.1868(2) -0.17634(18) -0.07264(16) 0.0846(13) Uani 1 1 d .
H19 H 0.2071 -0.1503 -0.0402 0.102 Uiso 1 1 calc R
C20 C 0.2074(3) -0.23472(19) -0.07510(17) 0.0937(16) Uani 1 1 d .
H20 H 0.2419 -0.2484 -0.0447 0.112 Uiso 1 1 calc R
C21 C 0.1151(2) -0.09064(16) -0.11626(15) 0.0765(11) Uani 1 1 d .
C22 C 0.0870(2) -0.05465(17) -0.16639(15) 0.0759(11) Uani 1 1 d .
H22 H 0.0837 -0.0708 -0.2002 0.091 Uiso 1 1 calc R
C23 C 0.06457(19) 0.00347(17) -0.16674(15) 0.0740(11) Uani 1 1 d .
H23 H 0.0468 0.0278 -0.2006 0.089 Uiso 1 1 calc R
C24 C 0.06729(19) 0.02740(17) -0.11845(15) 0.0728(10) Uani 1 1 d .
C25 C 0.0956(2) -0.00734(18) -0.06823(16) 0.0813(12) Uani 1 1 d .
H25 H 0.0983 0.0086 -0.0347 0.098 Uiso 1 1 calc R
C26 C 0.1195(2) -0.06471(18) -0.06758(16) 0.0844(13) Uani 1 1 d .
H26 H 0.1396 -0.0873 -0.0330 0.101 Uiso 1 1 calc R
C27 C -0.01152(18) 0.09490(17) -0.16768(15) 0.0714(10) Uani 1 1 d .
C28 C -0.05002(19) 0.04693(18) -0.18387(16) 0.0753(11) Uani 1 1 d .
H28 H -0.0417 0.0101 -0.1608 0.090 Uiso 1 1 calc R
C29 C -0.10033(19) 0.05157(18) -0.23293(16) 0.0739(10) Uani 1 1 d .
H29 H -0.1259 0.0174 -0.2440 0.089 Uiso 1 1 calc R
C30 C -0.11406(18) 0.10610(17) -0.26649(14) 0.0678(9) Uani 1 1 d .
C31 C -0.16770(18) 0.11114(18) -0.31903(15) 0.0672(9) Uani 1 1 d .
C32 C -0.07655(19) 0.15532(18) -0.24991(16) 0.0735(10) Uani 1 1 d .
H32 H -0.0859 0.1931 -0.2721 0.088 Uiso 1 1 calc R
C33 C -0.02533(18) 0.15030(19) -0.20131(16) 0.0738(10) Uani 1 1 d .
H33 H 0.0005 0.1842 -0.1906 0.089 Uiso 1 1 calc R
C34 C 0.07366(18) 0.13688(17) -0.08521(14) 0.0689(10) Uani 1 1 d .
C35 C 0.04766(19) 0.18757(19) -0.07362(16) 0.0772(11) Uani 1 1 d .
H35 H 0.0089 0.1876 -0.0898 0.093 Uiso 1 1 calc R
C36 C 0.07893(19) 0.23671(18) -0.03885(16) 0.0745(11) Uani 1 1 d .
H36 H 0.0615 0.2704 -0.0308 0.089 Uiso 1 1 calc R
C37 C 0.13481(17) 0.23765(16) -0.01567(14) 0.0679(10) Uani 1 1 d .
C38 C 0.16939(18) 0.28968(16) 0.02343(14) 0.0654(9) Uani 1 1 d .
C39 C 0.16056(18) 0.18858(16) -0.02743(15) 0.0677(9) Uani 1 1 d .
H39 H 0.1993 0.1890 -0.0116 0.081 Uiso 1 1 calc R
C40 C 0.12931(18) 0.13926(17) -0.06234(14) 0.0697(10) Uani 1 1 d .
H40 H 0.1470 0.1061 -0.0707 0.084 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 In1 O7 88.85(10) 6_546 1_545
O4 In1 O1 170.41(12) 6_546 .
O7 In1 O1 86.73(10) 1_545 .
O4 In1 O5 85.65(10) 6_546 8_546
O7 In1 O5 140.75(11) 1_545 8_546
O1 In1 O5 92.41(10) . 8_546
O4 In1 O2 130.74(12) 6_546 .
O7 In1 O2 126.01(9) 1_545 .
O1 In1 O2 58.24(9) . .
O5 In1 O2 84.97(9) 8_546 .
O4 In1 O6 80.24(13) 6_546 8_546
O7 In1 O6 82.85(10) 1_545 8_546
O1 In1 O6 90.77(10) . 8_546
O5 In1 O6 57.92(9) 8_546 8_546
O2 In1 O6 131.53(10) . 8_546
O4 In1 O8 88.59(11) 6_546 1_545
O7 In1 O8 58.16(10) 1_545 1_545
O1 In1 O8 96.27(10) . 1_545
O5 In1 O8 159.89(10) 8_546 1_545
O2 In1 O8 84.26(10) . 1_545
O6 In1 O8 139.70(9) 8_546 1_545
O4 In1 O3 55.27(12) 6_546 6_546
O7 In1 O3 130.03(12) 1_545 6_546
O1 In1 O3 133.28(10) . 6_546
O5 In1 O3 76.08(11) 8_546 6_546
O2 In1 O3 75.54(10) . 6_546
O6 In1 O3 117.93(10) 8_546 6_546
O8 In1 O3 84.80(10) 1_545 6_546
O4 In1 C38 87.94(11) 6_546 1_545
O7 In1 C38 28.63(11) 1_545 1_545
O1 In1 C38 92.22(11) . 1_545
O5 In1 C38 167.91(10) 8_546 1_545
O2 In1 C38 106.94(10) . 1_545
O6 In1 C38 110.85(10) 8_546 1_545
O8 In1 C38 29.54(11) 1_545 1_545
O3 In1 C38 108.43(12) 6_546 1_545
O4 In1 C1 159.44(12) 6_546 .
O7 In1 C1 107.91(10) 1_545 .
O1 In1 C1 29.36(10) . .
O5 In1 C1 88.39(10) 8_546 .
O2 In1 C1 28.88(11) . .
O6 In1 C1 112.90(12) 8_546 .
O8 In1 C1 90.33(11) 1_545 .
O3 In1 C1 104.19(11) 6_546 .
C38 In1 C1 101.03(11) 1_545 .
O4 In1 C31 80.09(13) 6_546 8_546
O7 In1 C31 111.56(11) 1_545 8_546
O1 In1 C31 93.63(11) . 8_546
O5 In1 C31 29.28(11) 8_546 8_546
O2 In1 C31 110.46(11) . 8_546
O6 In1 C31 28.75(11) 8_546 8_546
O8 In1 C31 165.11(10) 1_545 8_546
O3 In1 C31 96.45(12) 6_546 8_546
C38 In1 C31 139.13(12) 1_545 8_546
C1 In1 C31 103.66(12) . 8_546
O4 In1 C12 28.00(13) 6_546 6_546
O7 In1 C12 112.47(12) 1_545 6_546
O1 In1 C12 159.67(11) . 6_546
O5 In1 C12 77.07(12) 8_546 6_546
O2 In1 C12 103.01(12) . 6_546
O6 In1 C12 97.98(13) 8_546 6_546
O8 In1 C12 88.89(12) 1_545 6_546
O3 In1 C12 27.50(12) 6_546 6_546
C38 In1 C12 101.64(12) 1_545 6_546
C1 In1 C12 131.47(13) . 6_546
C31 In1 C12 85.62(13) 8_546 6_546
C1 O1 In1 91.6(2) . .
C1 O2 In1 90.7(2) . .
C12 O3 In1 85.6(3) . 6_545
C12 O4 In1 98.2(2) . 6_545
C31 O5 In1 91.5(2) . 8_445
C31 O6 In1 90.9(2) . 8_445
C38 O7 In1 93.2(2) . 1_565
C38 O8 In1 89.0(2) . 1_565
C5 N1 C8 122.9(3) . .
C5 N1 C15 119.7(3) . .
C8 N1 C15 115.6(3) . .
C27 N2 C34 124.1(3) . .
C27 N2 C24 115.2(3) . .
C34 N2 C24 118.4(3) . .
O2 C1 O1 119.5(3) . .
O2 C1 C2 120.6(3) . .
O1 C1 C2 119.9(3) . .
O2 C1 In1 60.38(17) . .
O1 C1 In1 59.07(18) . .
C2 C1 In1 178.3(2) . .
C7 C2 C3 119.3(3) . .
C7 C2 C1 119.5(4) . .
C3 C2 C1 121.1(3) . .
C4 C3 C2 120.9(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.2(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.3(3) . .
C6 C5 N1 120.7(4) . .
C4 C5 N1 120.0(4) . .
C5 C6 C7 120.6(4) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 119.7(4) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C14 120.2(4) . .
C9 C8 N1 122.4(4) . .
C14 C8 N1 117.3(4) . .
C8 C9 C10 119.0(4) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 120.8(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C13 120.0(4) . .
C10 C11 C12 121.9(4) . .
C13 C11 C12 118.0(4) . .
O3 C12 O4 119.9(4) . .
O3 C12 C11 120.7(4) . .
O4 C12 C11 119.3(4) . .
O3 C12 In1 66.9(2) . 6_545
O4 C12 In1 53.8(2) . 6_545
C11 C12 In1 167.1(4) . 6_545
C14 C13 C11 119.8(4) . .
C14 C13 H13 120.1 . .
C11 C13 H13 120.1 . .
C13 C14 C8 120.1(4) . .
C13 C14 H14 120.0 . .
C8 C14 H14 120.0 . .
C16 C15 C20 118.9(4) . .
C16 C15 N1 120.0(4) . .
C20 C15 N1 121.1(5) . .
C15 C16 C17 122.2(4) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C16 C17 C18 118.8(5) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 118.8(4) . .
C19 C18 C21 121.8(4) . .
C17 C18 C21 119.4(4) . .
C20 C19 C18 121.0(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C15 120.4(5) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
C26 C21 C22 117.7(4) . .
C26 C21 C18 122.2(3) . .
C22 C21 C18 120.0(3) . .
C23 C22 C21 120.5(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 121.1(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C25 119.1(4) . .
C23 C24 N2 120.1(3) . .
C25 C24 N2 120.8(3) . .
C26 C25 C24 119.7(3) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 121.8(4) . .
C25 C26 H26 119.1 . .
C21 C26 H26 119.1 . .
C28 C27 N2 120.0(3) . .
C28 C27 C33 118.7(4) . .
N2 C27 C33 121.2(4) . .
C29 C28 C27 121.0(4) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 120.5(4) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C32 C30 C29 119.1(4) . .
C32 C30 C31 120.2(3) . .
C29 C30 C31 120.6(4) . .
O6 C31 O5 119.2(4) . .
O6 C31 C30 121.6(4) . .
O5 C31 C30 119.2(3) . .
O6 C31 In1 60.3(2) . 8_445
O5 C31 In1 59.2(2) . 8_445
C30 C31 In1 172.8(3) . 8_445
C30 C32 C33 120.7(4) . .
C30 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C27 120.0(4) . .
C32 C33 H33 120.0 . .
C27 C33 H33 120.0 . .
C40 C34 N2 122.7(3) . .
C40 C34 C35 118.5(3) . .
N2 C34 C35 118.8(4) . .
C36 C35 C34 119.6(4) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C37 C36 C35 120.9(4) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C39 119.9(3) . .
C36 C37 C38 121.4(3) . .
C39 C37 C38 118.7(4) . .
O7 C38 O8 119.6(3) . .
O7 C38 C37 120.4(3) . .
O8 C38 C37 120.0(4) . .
O7 C38 In1 58.18(18) . 1_565
O8 C38 In1 61.48(19) . 1_565
C37 C38 In1 177.3(3) . 1_565
C40 C39 C37 119.4(4) . .
C40 C39 H39 120.3 . .
C37 C39 H39 120.3 . .
C34 C40 C39 121.7(4) . .
C34 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O4 2.182(3) 6_546
In1 O7 2.216(2) 1_545
In1 O1 2.237(3) .
In1 O5 2.249(3) 8_546
In1 O2 2.266(2) .
In1 O6 2.274(3) 8_546
In1 O8 2.288(3) 1_545
In1 O3 2.468(4) 6_546
In1 C38 2.604(4) 1_545
In1 C1 2.607(3) .
In1 C31 2.617(4) 8_546
In1 C12 2.676(4) 6_546
O1 C1 1.279(4) .
O2 C1 1.259(5) .
O3 C12 1.240(5) .
O3 In1 2.468(4) 6_545
O4 C12 1.269(6) .
O4 In1 2.182(3) 6_545
O5 C31 1.280(5) .
O5 In1 2.249(3) 8_445
O6 C31 1.259(5) .
O6 In1 2.274(3) 8_445
O7 C38 1.249(5) .
O7 In1 2.216(2) 1_565
O8 C38 1.284(4) .
O8 In1 2.288(3) 1_565
N1 C5 1.407(5) .
N1 C8 1.418(5) .
N1 C15 1.422(5) .
N2 C27 1.397(5) .
N2 C34 1.408(5) .
N2 C24 1.434(5) .
C1 C2 1.481(5) .
C2 C7 1.378(5) .
C2 C3 1.394(6) .
C3 C4 1.372(5) .
C3 H3 0.9500 .
C4 C5 1.401(6) .
C4 H4 0.9500 .
C5 C6 1.368(7) .
C6 C7 1.413(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.383(6) .
C8 C14 1.386(7) .
C9 C10 1.390(6) .
C9 H9 0.9500 .
C10 C11 1.362(7) .
C10 H10 0.9500 .
C11 C13 1.390(6) .
C11 C12 1.490(6) .
C12 In1 2.676(4) 6_545
C13 C14 1.374(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.367(8) .
C15 C20 1.380(7) .
C16 C17 1.383(6) .
C16 H16 0.9500 .
C17 C18 1.399(6) .
C17 H17 0.9500 .
C18 C19 1.392(7) .
C18 C21 1.477(6) .
C19 C20 1.370(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.393(5) .
C21 C22 1.409(5) .
C22 C23 1.371(5) .
C22 H22 0.9500 .
C23 C24 1.388(5) .
C23 H23 0.9500 .
C24 C25 1.398(5) .
C25 C26 1.375(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.377(6) .
C27 C33 1.410(6) .
C28 C29 1.376(6) .
C28 H28 0.9500 .
C29 C30 1.394(5) .
C29 H29 0.9500 .
C30 C32 1.379(6) .
C30 C31 1.470(6) .
C31 In1 2.617(4) 8_445
C32 C33 1.385(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C40 1.364(6) .
C34 C35 1.418(5) .
C35 C36 1.376(6) .
C35 H35 0.9500 .
C36 C37 1.369(6) .
C36 H36 0.9500 .
C37 C39 1.391(5) .
C37 C38 1.492(5) .
C38 In1 2.604(4) 1_565
C39 C40 1.380(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.014 -0.005 -0.009 8761.9 2059.0
